Tag: Crystallography and molecular interactions
New dataset covers atomization energies across broad chemical space
What the study found The study presents Microsoft Research Accurate Chemistry Collection (MSR-ACC) and its first release, MSR-ACC/TAE25, a dataset of 73,040 total atomization energies calculated at the CCSD(T)/CBS level using the W1-F12 thermochemical protocol. The dataset is designed to cover a broad space of closed-shell, neutral, covalently bound equilibrium molecules with up to 5…
